N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 433388
• 分子式: C15H13ClN4O3
• 平均质量: 332.74172
• 单一同位素质量: 332.06761798
• SMILES: n1c(noc1CCNC(=O)c1c(nco1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CCNC(=O)c1ocnc1C
• InChI: InChI=1S/C15H13ClN4O3/c1-9-13(22-8-18-9)15(21)17-7-6-12-19-14(20-23-12)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H,17,21)
• InChIKey: UVSYSFSTUQGCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0887575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8560636
• LogD (pH = 7.4): 1.8560557
• Log P: 1.8560638
• 摩尔折射率: 94.6825 cm^3
• 极化性: 31.559786 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.26
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5